GENERAL INFO

Title: 000079792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 O 2 P 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1380.41928609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3558 -0.7977 -1.7811 4.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5522 -144.0493 -153.2012 -2.0179 1.5119 3.8901

JOB |

Energies

Energy Value Units
SCF Done: -1380.41930245 Eh
Zero-point correction 0.391226 Eh
Thermal correction to Energy 0.416837 Eh
Thermal correction to Enthalpy 0.417781 Eh
Thermal correction to Gibbs Free Energy 0.332736 Eh
Sum of electronic and zero-point Energies -1380.028076 Eh
Sum of electronic and thermal Energies -1380.002466 Eh
Sum of electronic and thermal Enthalpies -1380.001522 Eh
Sum of electronic and thermal Free Energies -1380.086567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6837 -0.7014 0.5885 4.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3915 -148.7157 -148.8907 -0.9829 -4.8718 -3.8847

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